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pynof.fchk
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245 lines (245 loc) · 18.4 KB
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pynof
Energy PNOF8 CC-PVDZ
Number of atoms I 3
Charge I 0
Multiplicity I 1
Number of electrons I 10
Number of alpha electrons I 5
Number of beta electrons I 5
Number of basis functions I 24
Number of independant functions I 20
Number of contracted shells I 12
Highest angular momentum I 2
Largest degree of contraction I 8
Number of primitive shells I 32
Atomic numbers I N= 3
8 1 1
Nuclear Charges R N= 3
8.00000000e+00 1.00000000e+00 1.00000000e+00
Current cartesian coordinates R N= 9
0.00000000e+00 0.00000000e+00 1.20336934e-01 0.00000000e+00 1.41540487e+00
-9.54917232e-01 0.00000000e+00 -1.41540487e+00 -9.54917232e-01
Shell types I N= 12
0 0 0 1 1 -2
0 0 1 0 0 1
Number of primitives per shell I N= 12
8 8 1 3 1 1
3 1 1 3 1 1
Shell to atom map I N= 12
1 1 1 1 1 1
2 2 2 3 3 3
Coordinates of each shell R N= 36
0.00000000e+00 0.00000000e+00 1.20336934e-01 0.00000000e+00 0.00000000e+00
1.20336934e-01 0.00000000e+00 0.00000000e+00 1.20336934e-01 0.00000000e+00
0.00000000e+00 1.20336934e-01 0.00000000e+00 0.00000000e+00 1.20336934e-01
0.00000000e+00 0.00000000e+00 1.20336934e-01 0.00000000e+00 1.41540487e+00
-9.54917232e-01 0.00000000e+00 1.41540487e+00 -9.54917232e-01 0.00000000e+00
1.41540487e+00 -9.54917232e-01 0.00000000e+00 -1.41540487e+00 -9.54917232e-01
0.00000000e+00 -1.41540487e+00 -9.54917232e-01 0.00000000e+00 -1.41540487e+00
-9.54917232e-01
Total Energy R -7.602694764177491e+01
Primitive exponents R N= 32
1.17200000e+04 1.75900000e+03 4.00800000e+02 1.13700000e+02 3.70300000e+01
1.32700000e+01 5.02500000e+00 1.01300000e+00 1.17200000e+04 1.75900000e+03
4.00800000e+02 1.13700000e+02 3.70300000e+01 1.32700000e+01 5.02500000e+00
1.01300000e+00 3.02300000e-01 1.77000000e+01 3.85400000e+00 1.04600000e+00
2.75300000e-01 1.18500000e+00 1.30100000e+01 1.96200000e+00 4.44600000e-01
1.22000000e-01 7.27000000e-01 1.30100000e+01 1.96200000e+00 4.44600000e-01
1.22000000e-01 7.27000000e-01
Contraction coefficients R N= 32
7.10000000e-04 5.47000000e-03 2.78370000e-02 1.04800000e-01 2.83062000e-01
4.48719000e-01 2.70952000e-01 1.54580000e-02 -1.60000000e-04 -1.26300000e-03
-6.26700000e-03 -2.57160000e-02 -7.09240000e-02 -1.65411000e-01 -1.16955000e-01
5.57368000e-01 1.00000000e+00 4.30180000e-02 2.28913000e-01 5.08728000e-01
1.00000000e+00 1.00000000e+00 1.96850000e-02 1.37977000e-01 4.78148000e-01
1.00000000e+00 1.00000000e+00 1.96850000e-02 1.37977000e-01 4.78148000e-01
1.00000000e+00 1.00000000e+00
Alpha Orbital Energies R N= 24
-2.05168753e+01 -1.29135217e+00 -6.94796487e-01 -6.30990491e-01 -5.29302628e-01
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
Alpha MO coefficients R N= 576
1.00052487e+00 -1.70065157e-02 -1.96755813e-02 3.19920602e-04 -6.70641495e-04
-3.47409369e-03 2.50779811e-04 -2.93546882e-04 -3.36681606e-03 1.25305476e-04
-9.05046279e-06 3.83448288e-05 -9.58158378e-05 -3.45429232e-08 -6.71372855e-03
2.51244811e-04 1.60202018e-05 1.87222819e-03 -1.41946021e-03 -5.80943121e-03
4.84825849e-04 1.60327599e-05 -1.80899687e-03 -1.33068532e-03 2.65481898e-02
3.83836409e-01 2.63428927e-01 -1.22477112e-01 -1.80575708e-02 -2.06569251e-01
-9.61759112e-02 -7.89422667e-03 -7.17926389e-02 5.30593873e-03 3.55974938e-03
1.00531000e-03 -4.22843863e-03 9.64861684e-09 2.26232857e-01 1.47438242e-02
-6.14962858e-03 -4.32944759e-02 1.62281404e-02 2.50621021e-01 2.10381676e-02
-6.14933814e-03 4.50273603e-02 1.86276755e-02 -5.22056765e-04 1.52720650e-02
1.89879542e-02 1.70735213e-01 -4.73010090e-01 1.32692356e-02 1.34070235e-01
-2.06790416e-01 1.06143361e-02 -4.73352876e-04 -4.96277656e-03 2.63402398e-02
4.80976408e-05 -3.99670522e-09 -3.20086128e-01 -8.32189848e-02 8.57243958e-03
2.26005434e-02 -3.06709047e-02 3.18729548e-01 8.16538318e-02 8.57275719e-03
2.27797188e-02 3.21727137e-02 -1.43939183e-02 -2.61876702e-01 -4.31011618e-01
-1.13048072e-01 -4.17525286e-02 -4.94039889e-01 -8.87709073e-02 -1.82537805e-02
-3.49103008e-01 1.66018914e-02 3.28610171e-03 2.32593009e-03 -3.48619791e-03
9.94060950e-08 1.09574650e-01 2.46683454e-02 -5.67603204e-03 -1.71789256e-02
-1.63409910e-02 1.65961163e-01 3.92214992e-02 -5.67658795e-03 2.11839045e-02
-1.07940561e-02 2.38859594e-03 2.53698989e-02 -3.37531816e-02 5.83573649e-01
1.26510446e-01 -1.42937655e-01 4.58254326e-01 5.53074067e-02 -8.57973424e-02
4.46800462e-03 -1.69616050e-02 -7.04519705e-03 -1.57606229e-03 -3.89019550e-07
1.62358289e-01 3.22198329e-02 2.93005723e-02 -1.90269925e-02 9.21464015e-03
-8.49727547e-03 -1.18767984e-02 2.93004227e-02 6.89069051e-03 -7.59361049e-03
-3.71283131e-01 -8.91872003e-01 1.00505797e+00 -4.38480533e-02 -2.42739632e-02
2.16694110e-01 5.04957726e-02 -4.74342878e-02 -3.55031126e-01 -5.07990511e-01
8.01795444e-03 1.11405130e-03 6.05713857e-01 -8.38981024e-04 -9.86758398e-02
6.25813965e-02 -4.29425711e-03 1.36098479e-02 4.37615990e-02 -1.21012315e-01
-1.18029555e-01 -3.62052450e-03 -2.95086813e-02 4.12103582e-02 -1.05211246e-01
-2.51563198e-01 2.01690423e-01 -8.08873644e-03 4.44283989e-04 3.69790893e-01
9.39771275e-03 3.04596239e-03 -2.08090571e-01 6.80714451e-01 2.60721857e-03
-1.37692461e-03 4.04779511e-01 -6.40742146e-04 1.00337258e-02 -1.62776282e-03
-5.86601376e-04 -1.50328996e-01 -1.16339840e-01 1.57633124e-02 -1.22701428e-03
-9.67260166e-04 1.47824330e-01 -1.16279212e-01 3.90334610e-01 9.78113865e-01
-1.10344580e+00 2.01662527e-02 -3.58740364e-02 7.05587923e-01 -2.32370786e-02
-2.91853276e-02 -6.92299711e-01 -2.41730664e-01 -3.08838463e-03 -2.31092968e-03
1.28287824e-01 9.12050085e-05 1.06071341e-01 6.80044546e-02 2.46949253e-03
-7.27311941e-02 5.03187667e-02 7.94004718e-02 -9.96470192e-02 1.25129736e-03
1.06054344e-01 7.13097272e-02 7.29421993e-05 -4.04594826e-04 -9.37409414e-04
1.81170303e-03 1.13351576e-03 2.02449177e-04 -1.67456038e-03 1.46339458e-03
7.10242794e-04 -2.45809155e-04 -5.12954144e-04 -2.85708973e-03 -1.34886000e-03
-6.24563176e-01 -1.82944361e-03 1.88163070e-03 7.66445078e-01 3.24861339e-03
-2.14973427e-03 1.79313071e-03 1.60262407e-03 -7.67076509e-01 1.88524634e-03
8.22361159e-04 -1.44447117e-03 2.43887721e-03 2.50472939e-02 -5.42497443e-02
9.91371488e-03 -6.46974340e-03 7.89061909e-01 8.92766806e-03 -8.21965836e-03
2.66771025e-04 -5.03910244e-01 8.08294865e-04 2.13332029e-03 -6.55472342e-06
-9.01759781e-03 -4.24314586e-02 -8.58517910e-01 -3.67235191e-03 2.13590804e-03
-1.40032942e-03 3.62918215e-03 -8.58284311e-01 1.66584032e-04 -1.14987657e-03
6.01174790e-04 3.77008636e-04 -4.39064156e-03 2.62864174e-01 -4.13588137e-03
-9.15044490e-04 -1.10845210e-01 -3.35236059e-03 2.86466542e-03 -1.00785922e-03
8.89722173e-01 -1.69053055e-03 -1.96596629e-03 -7.97619557e-05 -1.07574669e-03
1.76643139e-02 -1.56411109e-01 1.72302782e-03 -2.72009908e-03 -1.05820018e-03
-7.61214203e-03 -1.56033269e-01 7.57408186e-04 3.44474187e-04 -2.31693966e-01
-7.01317039e-01 -2.17623786e-01 -7.61622644e-02 -2.70121833e-02 7.13706499e-01
9.06774039e-02 -5.88653552e-02 1.00244313e-02 1.37371086e-02 1.13967471e-02
-2.09346497e-03 -3.43169367e-01 -9.02406881e-04 6.57245440e-01 1.10301064e-01
-1.21531780e-02 -1.93370783e-01 1.47215566e-01 6.53041193e-01 -1.48281014e-01
-8.60379572e-03 1.56608266e-01 1.41890630e-01 6.47691082e-03 -1.54456952e-02
-1.33387355e-01 9.08822158e-01 -6.82458420e-02 2.63533912e-02 -9.40225614e-01
-7.10736931e-02 5.01106547e-02 -1.26489832e-03 -2.72961318e-01 -2.54631305e-03
-1.03991805e-03 1.04425960e-03 5.05453462e-02 2.77058009e-01 -4.63435277e-02
1.48314501e-02 -7.55672415e-03 -3.32703463e-03 -6.16278276e-02 -4.22038317e-02
-2.26739265e-03 5.37658536e-03 4.18180499e-01 8.04384300e-01 -1.83749037e+00
-2.99771519e-02 -4.19068260e-03 -1.35651636e-01 3.52570611e-02 -2.34560659e-02
9.98872201e-01 8.41539155e-02 5.57696375e-03 -1.42730936e-04 6.16235664e-01
-6.74197307e-04 1.18025653e+00 1.94352322e-02 -3.95661567e-03 1.32384854e-01
5.06051994e-02 1.18381275e+00 -7.41659119e-02 -3.13145058e-03 -1.50407757e-01
4.77718482e-02 -2.94945727e-01 -6.33688187e-01 4.01133737e-01 1.15790797e-01
1.93802000e-02 1.62985578e-01 -1.35369818e-01 6.63239010e-02 1.76189961e-01
3.99216663e-03 -1.68279970e-02 -1.06367083e-03 3.04810045e-01 1.89268022e-04
6.84686166e-01 -8.82194020e-01 1.49370380e-02 -3.30687322e-01 2.94280802e-01
6.82105385e-01 -6.20799221e-01 1.09653711e-02 3.91400551e-01 3.15166606e-01
3.77436743e-04 1.50459543e-03 9.65543347e-04 6.64387198e-04 5.21964163e-03
-5.33576410e-04 -9.42778624e-04 2.77203777e-03 -1.20864367e-03 -3.62677727e-04
-1.71120818e-04 -1.63561857e-03 -5.36275181e-05 -8.83101269e-01 -4.10523217e-03
-7.91319174e-03 -1.74819666e-01 1.58877053e-03 5.55993250e-06 1.68634377e-03
5.73491810e-03 1.75341139e-01 1.99226601e-03 1.25731431e-04 -8.64282294e-04
4.10268430e-04 -3.30189290e-02 -6.95643922e-02 -8.04630708e-01 -5.24080272e-02
7.90132852e-02 -1.49205417e-01 8.56897367e-02 9.16265951e-03 9.82655376e-03
-4.12342065e-01 -3.39554378e-04 -3.02199366e-03 6.08991364e-01 -1.02522575e-02
-6.41753263e-03 -2.12215477e-01 1.13628166e-01 -5.71620197e-01 -8.85679543e-04
-3.87123600e-03 -1.44819394e-01 -1.17769776e-01 1.74925257e-03 5.78512121e-03
2.49193820e-02 4.49895590e-02 8.51188341e-01 3.07514766e-02 -5.12669808e-02
-7.35620135e-01 -5.65325480e-02 -6.02116003e-03 -6.75619745e-03 -6.73314819e-01
5.25166555e-04 3.31126473e-03 -1.24375317e-01 5.12706341e-02 3.45835712e-03
1.00757394e-01 -1.45280374e-01 9.74235893e-02 -6.19524333e-02 3.54259806e-03
6.58550921e-02 1.48235027e-01 1.05749166e-03 2.61725167e-03 4.00833300e-02
5.26391193e-02 -2.60139720e-01 4.05523895e-02 -5.99171462e-02 9.66461558e-01
-7.64904408e-02 -8.05200991e-03 -7.47901915e-03 -5.77274280e-01 8.52346692e-04
2.21273604e-03 -7.18233573e-01 -2.45467438e-01 4.73065840e-03 2.41477475e-02
3.79074081e-01 6.82556301e-01 2.37169191e-01 3.34396857e-03 -3.73814312e-02
-3.77702792e-01 -4.23840344e-04 -3.91149227e-03 -3.35620945e-02 -3.22418716e-02
2.15155306e-01 -1.99973327e-02 3.67233719e-02 -1.11113815e+00 4.81101726e-02
4.55596130e-03 4.79277062e-03 -9.50778611e-03 -1.57661635e-04 7.20098932e-04
3.83176438e-01 3.52562929e-01 -3.34601869e-03 6.15104901e-01 4.93992109e-01
-3.53532175e-01 -3.33236426e-01 -1.63762762e-03 6.47896046e-01 -4.94179227e-01
7.08867955e-03 5.77226100e-03 4.42361427e-03 7.94205242e-02 -2.41739843e-01
7.74253688e-02 -8.93061782e-02 -4.47171214e-01 -1.02076761e-01 -1.12557748e-02
-1.03314257e-02 5.55864507e-01 -1.92435116e-03 1.79993273e-03 9.98044355e-01
-1.11737481e+00 6.37513251e-03 -1.89530918e-01 3.59568779e-01 -1.02610006e+00
1.17697920e+00 3.38204029e-03 -2.89750016e-01 -3.58516748e-01 -1.35064861e-01
-2.47852944e-01 5.91950726e-01 -1.18209439e-02 -1.55705135e-02 6.71285383e-02
1.36890649e-02 -2.25837435e-02 -9.73322527e-01 6.58108688e-01 2.80037160e-03
-1.60565574e-03 1.72096057e-01 -4.23778329e-04 -5.19704992e-01 1.31143728e-01
-1.01494349e-03 4.46401670e-01 6.89789802e-01 -5.31578047e-01 3.04906489e-02
-1.23840733e-03 -4.43267132e-01 6.95382464e-01 -2.06843084e-01 -3.01912303e-01
3.40626268e+00 2.17660107e-02 -1.52061333e-02 -3.61046119e-01 -2.52086382e-02
-1.57037470e-02 -1.33083322e+00 1.31466252e-01 -3.86692430e-03 -2.61053053e-03
-5.52854823e-01 2.05880563e-05 -1.08068423e+00 -7.85635740e-01 1.96420125e-03
1.02701442e+00 -6.45298469e-01 -1.09702991e+00 -8.62616150e-01 2.30105269e-03
-1.00174878e+00 -6.29497089e-01 3.82346220e-03 -2.69149816e-03 -3.97603974e-02
1.29768830e-02 3.53449059e-01 2.43318496e-02 -1.37646871e-02 1.78995728e+00
-5.79678003e-03 -5.09801213e-03 -2.95279093e-03 -7.37318931e-01 -6.34764932e-04
2.66012282e-03 -7.80591718e-01 -1.35512195e+00 -1.43243258e-03 8.84755913e-01
-7.41641096e-01 7.93428437e-01 1.42926186e+00 1.02482171e-03 8.57160338e-01
7.40959368e-01
Total SCF Density R N= 300
2.00393596e+00 -6.00644516e-03 4.34151770e-01 -1.31578734e-02 4.27507596e-01
5.14105525e-01 1.07152913e-06 1.44822158e-06 -1.66338000e-06 7.94978659e-01
-5.72745253e-07 -3.39788514e-08 1.01942154e-06 3.02856441e-07 4.83626474e-01
-4.39426928e-03 9.34483085e-02 3.27331054e-01 5.47710551e-08 5.89237673e-07
6.14731166e-01 -6.31544972e-08 6.92778963e-07 -1.96200212e-06 6.24260935e-01
6.60767217e-07 -6.10916670e-07 4.90203996e-01 -9.43152550e-07 3.34110132e-07
9.43195888e-07 -2.75557497e-07 2.11431614e-01 7.16403446e-07 -3.14792050e-08
9.24335820e-02 -9.20128203e-04 1.23816013e-01 2.69437833e-01 9.45141619e-07
-7.12324752e-07 3.99434350e-01 2.64185040e-07 2.77164532e-08 2.69024554e-01
7.63748416e-05 -4.41408669e-03 -1.18402663e-02 -7.20284897e-08 1.65193917e-07
-1.98868056e-02 -3.42248665e-08 5.64807494e-08 -1.31309734e-02 6.47957224e-04
4.52480122e-07 -2.88383666e-07 -3.07646752e-07 -2.31062892e-02 2.91535710e-07
-3.37708247e-07 -1.81443283e-02 1.39310394e-07 -2.74543872e-07 1.35937547e-08
6.71591114e-04 1.99127701e-06 -7.01026532e-07 -9.69057894e-07 -4.84018173e-07
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1.51110335e-08 -2.65559937e-09 1.49973021e-03 -3.23466315e-04 -1.49539037e-03
8.89388751e-04 8.55575413e-07 -3.23692257e-07 5.64407195e-03 6.67916930e-07
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6.50574712e-05 -7.33257350e-08 -6.33432393e-08 -5.31380934e-08 -4.80268779e-07
-1.03252150e-07 9.13766140e-09 -3.77133455e-07 -4.51394951e-08 -3.88989130e-09
-7.81071004e-11 1.39590970e-08 5.75006429e-09 4.57777332e-10 3.25040130e-13
-3.46695324e-03 1.14972347e-01 1.88507666e-03 6.96433670e-07 3.26576511e-01
-2.56596175e-01 9.80449118e-07 1.42772491e-01 -1.43599003e-01 7.79122825e-03
2.50495610e-07 -1.81859037e-02 -3.21849910e-03 -9.71482492e-08 3.84096654e-01
8.16259148e-04 -2.51726608e-03 -1.88420344e-02 -3.50281563e-07 8.42863858e-02
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8.37720016e-08 -4.69358899e-03 -4.06298528e-04 -1.92315610e-08 7.58105512e-02
1.75789756e-02 -4.12551817e-08 -6.36792357e-08 -1.67924786e-07 3.99150351e-02
6.68596625e-09 9.87484991e-08 3.13434793e-02 -1.75602741e-08 8.70147258e-08
-6.21794360e-09 -1.16014227e-03 -2.38275677e-08 4.47001035e-08 -2.41137559e-08
-6.60575676e-08 -2.70247928e-08 2.00409157e-03 1.82769277e-03 -2.45772635e-02
-5.93235674e-03 5.65854288e-07 -2.31991946e-02 4.08868867e-02 4.05069434e-07
-1.01422045e-02 2.19429820e-02 -1.22079323e-03 -3.84837116e-08 1.29188617e-03
5.47705077e-04 1.02429008e-08 -4.40257755e-02 -7.11094445e-03 4.61927329e-08
6.09168675e-03 -1.43228918e-03 2.05955649e-02 2.09052923e-02 2.10748714e-07
3.21271689e-02 6.00339884e-03 1.71549027e-07 1.40453598e-02 6.85652848e-03
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2.64074288e-02 5.37019744e-03 3.93097136e-09 -2.58606343e-03 3.11601876e-03
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8.16115449e-04 -2.51703579e-03 -1.88421604e-02 -5.11908453e-07 -8.42868910e-02
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-1.17999662e-02 -3.21701671e-08 9.75377536e-04 -5.82806667e-03 7.58108910e-02
1.75791443e-02 1.42531773e-08 4.52134930e-07 4.85976806e-07 3.99150235e-02
-2.95712272e-07 5.79148487e-07 3.13434702e-02 -1.49761969e-07 4.65781156e-07
-2.32285327e-08 -1.16014193e-03 -6.98910756e-09 4.66195697e-08 -2.41137478e-08
-3.08536314e-07 -1.08382612e-07 2.00409099e-03 6.02391294e-08 9.25101932e-09
1.55159234e-07 -8.12351561e-09 2.00409041e-03 -1.82980814e-03 2.45780869e-02
5.93310170e-03 6.52367767e-07 -2.31992913e-02 -4.08866941e-02 5.10968510e-07
-1.01422656e-02 -2.19426372e-02 1.22076682e-03 -2.57393497e-08 1.29189271e-03
-5.47675780e-04 -3.37816250e-10 1.26946422e-02 -9.75390634e-04 1.57901760e-08
-3.86602927e-03 -4.96134445e-04 4.40260702e-02 7.11098518e-03 3.07563993e-08
6.09178133e-03 -1.43283595e-03 2.05960337e-02 2.09056334e-02 -1.16514723e-07
-3.21269765e-02 6.00346484e-03 -1.41628868e-07 -1.40452398e-02 6.85678248e-03
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-1.69811076e-02 -5.82801618e-03 -1.13687087e-08 4.96135746e-04 -1.15234332e-03
2.64074859e-02 5.37020216e-03 3.41282401e-08 2.58612432e-03 3.11603818e-03
Natural orbital occupancies R N= 20
1.00000000e+00 1.00000000e+00 1.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00